MMsINC Database Search


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MMsINC code: MMs00740625

Type: Ionized
Formula: C₁₃H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cccnc1

InChI:

InChI=1/C13H19N3O2/c17-13(12-3-1-4-14-11-12)15-5-2-6-16-7-9-18-10-8-16/h1,3-4,11H,2,5-10H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3977 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -0.63962	SlogP: -0.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0607366	Sterimol/B1: 2.98855	Sterimol/B2: 3.63639	Sterimol/B3: 4.10266
Sterimol/B4: 5.10355	Sterimol/L: 16.7784

Surface and Volume Properties
Accessible surface: 507.036	Positive charged surface: 411.62	Negative charged surface: 95.4159	Volume: 254.125
Hydrophobic surface: 404.776	Hydrophilic surface: 102.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00740624
CHEMBRIDGE-ZINC02910562